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La2Mg(H4Os)3

Alexandria ALEX

Alex-ID: agm006671663 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Mg(H4Os)3
Alex-ID
agm006671663
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.81
ų
Cell a
5.9745
Å
Cell b
5.9745
Å
Cell c
5.9745
Å
α angle
64.86
°
β angle
64.86
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mg(H4Os)3
La
2.00 · 11.1%
Mg
1.00 · 5.6%
H
12.00 · 66.7%
Os
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-89.1229
eV
Raw total energy
-89.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.8703
Total magnetisation
1.0152
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

LaH3 LaH5Os Mg2H6Os Os

Computed at

2024-01-28 19:21:55.090223

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006671663).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006671663
data_agm006671663
_cell_length_a     5.97446
_cell_length_b     5.97446
_cell_length_c     5.97446
_cell_angle_alpha  64.85772
_cell_angle_beta   64.85772
_cell_angle_gamma  64.85772
_cell_volume       166.80861
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.62345 0.62345 0.62345 1.00000
  La2 La 0.37655 0.37655 0.37655 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32384 0.32384 0.86148 1.00000
  H2 H 0.88312 0.88312 0.37439 1.00000
  H3 H 0.88312 0.37439 0.88312 1.00000
  H4 H 0.32384 0.86148 0.32384 1.00000
  H5 H 0.37439 0.88312 0.88312 1.00000
  H6 H 0.86148 0.32384 0.32384 1.00000
  H7 H 0.67616 0.67616 0.13852 1.00000
  H8 H 0.11688 0.11688 0.62561 1.00000
  H9 H 0.11688 0.62561 0.11688 1.00000
  H10 H 0.67616 0.13852 0.67616 1.00000
  H11 H 0.62561 0.11688 0.11688 1.00000
  H12 H 0.13852 0.67616 0.67616 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
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